Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0552,.1244,-.7742;-1.1853,-.3646,-1.3822;-.0372,1.5077,-.7602;.0615,-.3566,.548;1.1461,-.4128,-1.5128;-1.3528,-.0892,1.4148;2.1835,-.1248,-1.2148;5.1944,-1.734,.958;-4.2848,-1.985,.6579;-2.3781,3.2935,1.4306;3.3843,.15,-.8751;3.5454,1.0767,-.6704;-2.2651,.196,1.6624;-2.9353,-.3966,1.1444;3.7566,-.4082,-.1345;-2.3676,1.1902,1.3712;-3.8496,-1.1976,.3183;-3.5356,-1.3922,-.5712;4.3571,-1.2761,1.0704;3.797,-1.8491,1.6004;-2.4345,2.5425,.8317;-1.7844,2.6781,.1315;1.0356,-.4937,-2.4676; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.7931587465 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.832e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.083 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0552,.1244,-.7742;-1.1853,-.3646,-1.3822;-.0372,1.5077,-.7602;.0615,-.3566,.548;1.1461,-.4128,-1.5128;-1.3528,-.0892,1.4148;2.1835,-.1248,-1.2148;5.1944,-1.734,.958;-4.2848,-1.985,.6579;-2.3781,3.2935,1.4306;3.3843,.15,-.8751;3.5454,1.0767,-.6704;-2.2651,.196,1.6624;-2.9353,-.3966,1.1444;3.7566,-.4082,-.1345;-2.3676,1.1902,1.3712;-3.8496,-1.1976,.3183;-3.5356,-1.3922,-.5712;4.3571,-1.2761,1.0704;3.797,-1.8491,1.6004;-2.4345,2.5425,.8317;-1.7844,2.6781,.1315;1.0356,-.4937,-2.4676; -782.04730643 659.79315875 -1441.84046518 -2385.26416014 943.42369496 -1559.37893706 777.33163063 2.00606649 45.999969609497 45.999969609497 91.999939218994 -49.269278156905 -4.186492332708 -53.455770489613 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6050 -685.1191 -685.1132 -535.9237 -535.2142 -535.0591 -535.0075 -534.8898 -534.5715 -195.9647 -39.3743 -38.1309 -37.8974 -36.3930 -35.5703 -35.0454 -34.8554 -34.7827 -34.3750 -21.9075 -21.7857 -21.7077 -21.2979 -20.8922 -20.8749 -20.7829 -20.4040 -19.6990 -18.9522 -18.7378 -17.8880 -17.4136 -16.7425 -16.5598 -16.4847 -16.4440 -16.0670 -15.8323 -15.7431 -15.4533 -15.0742 -14.9693 -14.8721 -14.7000 -14.6011 -14.3410 -0.8742 -0.6096 -0.2532 0.1242 0.7609 1.6438 1.7750 2.0090 2.0664 3.8897 4.2368 4.6189 4.7009 5.3980 5.7481 6.0012 7.1318 7.9881 9.1484 10.0271 11.4129 17.0940 17.6874 18.0321 18.6587 18.7540 19.2902 19.6603 20.3364 20.6757 21.1002 21.8745 21.9838 22.0347 22.5379 22.8203 22.9165 23.2437 23.7667 24.4843 25.1283 25.8231 26.5602 26.7920 27.2880 27.5717 27.7295 28.2511 28.4613 28.7151 29.0100 29.1416 29.2596 29.4310 30.2175 30.3279 30.8152 30.9684 31.3736 31.7231 32.1744 33.0580 33.4294 34.1380 34.2474 35.5182 36.3924 37.8779 38.8073 41.8046 41.9963 42.2096 42.5759 42.9998 43.4143 43.6114 43.8025 43.8363 43.9192 44.0397 44.1771 44.3480 44.4249 44.5911 44.7948 45.2547 45.4305 45.6407 45.8167 46.0318 46.2683 47.2256 48.3390 48.5093 48.9861 49.1721 49.7986 52.8560 56.5649 60.7718 61.1046 61.4706 61.4824 62.9213 64.6039 64.9506 66.3645 67.4926 68.1966 68.5136 68.6365 69.1370 72.4053 73.4572 75.1176 77.2391 78.5548 84.6701 85.4329 85.4996 267.0335 683.4294 683.6062 687.1384 689.2493 692.9790 693.5423 886.5085 887.4640 895.9462 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.742703 -0.367646 -0.372083 -0.400688 -0.760725 0.516599 0.546051 0.462927 0.472700 0.470769 -0.872461 0.469919 -0.860243 0.517373 0.499897 0.516280 -0.828532 0.475789 -0.828474 0.459465 -0.833087 0.480717 0.492751 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2573 9.3676 9.3721 9.4007 8.7607 0.4834 0.4539 0.5371 0.5273 0.5292 8.8725 0.5301 8.8602 0.4826 0.5001 0.4837 8.8285 0.5242 8.8285 0.5405 8.8331 0.5193 0.5072 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7427 -0.3676 -0.3721 -0.4007 -0.7607 0.5166 0.5461 0.4629 0.4727 0.4708 -0.8725 0.4699 -0.8602 0.5174 0.4999 0.5163 -0.8285 0.4758 -0.8285 0.4595 -0.8331 0.4807 0.4928 3.5969 1.0422 1.0425 1.0134 1.8836 0.7570 0.7075 0.7690 0.7614 0.7633 1.7035 0.7645 1.7511 0.7557 0.7747 0.7556 1.7441 0.7626 1.7253 0.7719 1.7437 0.7665 0.7423 3.5969 1.0422 1.0425 1.0134 1.8836 0.7570 0.7075 0.7690 0.7614 0.7633 1.7035 0.7645 1.7511 0.7557 0.7747 0.7556 1.7441 0.7626 1.7253 0.7719 1.7437 0.7665 0.7423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9941 0.9712 0.8358 0.7155 0.1330 0.3991 0.7305 0.6181 0.2972 0.7679 0.7583 0.7605 0.7604 0.5957 0.5331 0.5231 0.2193 0.1748 0.2309 0.7491 0.7707 0.7274 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007496170 -781.984318318668 2.75148 -1.97250 0.77898 -1.83803 1.09491 -0.74312 6.05646 -5.18266 0.87381 1.38657 3.52437 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0546,.1264,-.7733;-1.1862,-.3609,-1.379;-.0337,1.5096,-.7605;.063,-.3538,.5494;1.1449,-.414,-1.5123;-1.3504,-.0901,1.4135;2.1822,-.1269,-1.2139;5.1928,-1.7325,.9541;-4.284,-1.9843,.6595;-2.3852,3.293,1.4255;3.3833,.1491,-.8742;3.5409,1.075,-.6655;-2.2628,.195,1.6621;-2.9338,-.396,1.1443;3.756,-.4098,-.1351;-2.3651,1.1887,1.3712;-3.8497,-1.1975,.3181;-3.5365,-1.3937,-.5706;4.3556,-1.2762,1.0705;3.7986,-1.8513,1.6005;-2.4338,2.5403,.8287;-1.7811,2.6777,.1314;1.0351,-.4893,-2.4676; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.9873031537 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.832e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0546,.1264,-.7733;-1.1862,-.3609,-1.379;-.0337,1.5096,-.7605;.063,-.3538,.5494;1.1449,-.414,-1.5123;-1.3504,-.0901,1.4135;2.1822,-.1269,-1.2139;5.1928,-1.7325,.9541;-4.284,-1.9843,.6595;-2.3852,3.293,1.4255;3.3833,.1491,-.8742;3.5409,1.075,-.6655;-2.2628,.195,1.6621;-2.9338,-.396,1.1443;3.756,-.4098,-.1351;-2.3651,1.1887,1.3712;-3.8497,-1.1975,.3181;-3.5365,-1.3937,-.5706;4.3556,-1.2762,1.0705;3.7986,-1.8513,1.6005;-2.4338,2.5403,.8287;-1.7811,2.6777,.1314;1.0351,-.4893,-2.4676; -782.04736164 659.98730315 -1442.03466479 -2385.63923169 943.60456690 -1559.38743742 777.34007578 2.00605563 45.999970741698 45.999970741698 91.999941483396 -49.270309102103 -4.186596089182 -53.456905191285 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6116 -685.1252 -685.1186 -535.9253 -535.2199 -535.0540 -535.0028 -534.8880 -534.5712 -195.9691 -39.3813 -38.1377 -37.9044 -36.3964 -35.5778 -35.0462 -34.8565 -34.7912 -34.3821 -21.9142 -21.7862 -21.7081 -21.3008 -20.8973 -20.8764 -20.7848 -20.4104 -19.7049 -18.9574 -18.7437 -17.8911 -17.4188 -16.7444 -16.5656 -16.4887 -16.4477 -16.0690 -15.8377 -15.7489 -15.4588 -15.0803 -14.9724 -14.8731 -14.6989 -14.6028 -14.3442 -0.8702 -0.6058 -0.2485 0.1250 0.7640 1.6487 1.7811 2.0134 2.0707 3.8904 4.2362 4.6223 4.7008 5.3968 5.7531 6.0007 7.1291 7.9846 9.1442 10.0207 11.4122 17.0906 17.6888 18.0272 18.6565 18.7552 19.2900 19.6595 20.3386 20.6802 21.1050 21.8843 21.9825 22.0396 22.5415 22.8282 22.9245 23.2419 23.7734 24.4869 25.1383 25.8226 26.5687 26.7928 27.2892 27.5755 27.7312 28.2507 28.4594 28.7150 29.0036 29.1473 29.2625 29.4233 30.2168 30.3224 30.8197 30.9681 31.3725 31.7215 32.1746 33.0550 33.4303 34.1373 34.2417 35.5404 36.3985 37.8703 38.7973 41.8049 41.9934 42.2050 42.5727 43.0030 43.4099 43.6104 43.7993 43.8405 43.9183 44.0385 44.1774 44.3446 44.4201 44.5858 44.7924 45.2509 45.4299 45.6423 45.8001 46.0234 46.2695 47.2159 48.3388 48.5087 48.9829 49.1734 49.8163 52.8557 56.5648 60.8124 61.1215 61.4850 61.4987 62.9128 64.6000 64.9574 66.3634 67.5088 68.2231 68.5351 68.6592 69.1308 72.4518 73.4689 75.1153 77.2219 78.5535 84.6682 85.4374 85.4956 267.0320 683.4365 683.6129 687.1380 689.2580 692.9786 693.5456 886.5035 887.4678 895.9491 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.742438 -0.367292 -0.371893 -0.400861 -0.760440 0.516778 0.545947 0.462823 0.472555 0.470745 -0.872348 0.469848 -0.860149 0.517321 0.499793 0.516230 -0.828437 0.475676 -0.828429 0.459532 -0.833316 0.480718 0.492761 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2576 9.3673 9.3719 9.4009 8.7604 0.4832 0.4541 0.5372 0.5274 0.5293 8.8723 0.5302 8.8601 0.4827 0.5002 0.4838 8.8284 0.5243 8.8284 0.5405 8.8333 0.5193 0.5072 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7424 -0.3673 -0.3719 -0.4009 -0.7604 0.5168 0.5459 0.4628 0.4726 0.4707 -0.8723 0.4698 -0.8601 0.5173 0.4998 0.5162 -0.8284 0.4757 -0.8284 0.4595 -0.8333 0.4807 0.4928 3.5971 1.0426 1.0427 1.0131 1.8841 0.7569 0.7077 0.7690 0.7615 0.7633 1.7037 0.7646 1.7513 0.7558 0.7749 0.7557 1.7442 0.7627 1.7254 0.7719 1.7433 0.7665 0.7422 3.5971 1.0426 1.0427 1.0131 1.8841 0.7569 0.7077 0.7690 0.7615 0.7633 1.7037 0.7646 1.7513 0.7558 0.7749 0.7557 1.7442 0.7627 1.7254 0.7719 1.7433 0.7665 0.7422 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9946 0.9715 0.8351 0.7156 0.1334 0.3994 0.7305 0.6175 0.2971 0.7680 0.7584 0.7606 0.7605 0.5958 0.5335 0.5236 0.2191 0.1749 0.2306 0.7493 0.7706 0.7273 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007500796 -781.984332371931 2.73968 -1.96515 0.77453 -1.85687 1.11177 -0.74509 6.04599 -5.17473 0.87126 1.38353 3.51665 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0526,.1327,-.7703;-1.1896,-.3496,-1.3685;-.0235,1.5156,-.7614;.0685,-.345,.5538;1.1408,-.4175,-1.5124;-1.3408,-.0891,1.411;2.1779,-.132,-1.2139;5.1928,-1.7303,.9435;-4.2835,-1.983,.6643;-2.4059,3.2931,1.41;3.3791,.1466,-.8707;3.5275,1.0716,-.6516;-2.2549,.1919,1.6611;-2.9243,-.4,1.1444;3.7479,-.4142,-.1318;-2.3622,1.1832,1.3678;-3.8498,-1.1976,.3193;-3.5415,-1.3965,-.5702;4.3547,-1.2786,1.0706;3.8053,-1.8596,1.6017;-2.4312,2.5347,.8191;-1.7709,2.6773,.13;1.0321,-.475,-2.4693; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.4509104955 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.833e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.171 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0526,.1327,-.7703;-1.1896,-.3496,-1.3685;-.0235,1.5156,-.7614;.0685,-.345,.5538;1.1408,-.4175,-1.5124;-1.3408,-.0891,1.411;2.1779,-.132,-1.2139;5.1928,-1.7303,.9435;-4.2835,-1.983,.6643;-2.4059,3.2931,1.41;3.3791,.1466,-.8707;3.5275,1.0716,-.6516;-2.2549,.1919,1.6611;-2.9243,-.4,1.1444;3.7479,-.4142,-.1318;-2.3622,1.1832,1.3678;-3.8498,-1.1976,.3193;-3.5415,-1.3965,-.5702;4.3547,-1.2786,1.0706;3.8053,-1.8596,1.6017;-2.4312,2.5347,.8191;-1.7709,2.6773,.13;1.0321,-.475,-2.4693; -782.04752019 660.45091050 -1442.49843069 -2386.54515283 944.04672214 -1559.39266336 777.34514316 2.00604928 45.999975301920 45.999975301920 91.999950603841 -49.270711011073 -4.186670775593 -53.457381786666 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6325 -685.1442 -685.1319 -535.9336 -535.2401 -535.0416 -534.9866 -534.8874 -534.5725 -195.9851 -39.4009 -38.1571 -37.9233 -36.4026 -35.5921 -35.0343 -34.8460 -34.8010 -34.3865 -21.9305 -21.7825 -21.7042 -21.3053 -20.8939 -20.8685 -20.7774 -20.4129 -19.7210 -18.9719 -18.7593 -17.8964 -17.4274 -16.7470 -16.5779 -16.4967 -16.4570 -16.0727 -15.8521 -15.7647 -15.4733 -15.0977 -14.9825 -14.8711 -14.6902 -14.6042 -14.3462 -0.8650 -0.6043 -0.2432 0.1175 0.7605 1.6607 1.7885 2.0186 2.0773 3.8813 4.2270 4.6308 4.6947 5.3925 5.7648 5.9909 7.1112 7.9716 9.1286 9.9952 11.4055 17.0779 17.6988 18.0209 18.6516 18.7482 19.2913 19.6517 20.3454 20.6950 21.1138 21.8917 21.9714 22.0417 22.5416 22.8453 22.9371 23.2311 23.7920 24.4857 25.1665 25.8098 26.5906 26.8002 27.2908 27.5892 27.7210 28.2440 28.4568 28.7101 28.9823 29.1515 29.2720 29.4115 30.2121 30.3106 30.8378 30.9634 31.3666 31.7079 32.1704 33.0425 33.4308 34.1296 34.2225 35.6152 36.4102 37.8444 38.7606 41.7983 41.9875 42.1877 42.5650 43.0095 43.4008 43.6098 43.7989 43.8531 43.9269 44.0443 44.1892 44.3379 44.4170 44.5819 44.7896 45.2426 45.4277 45.6395 45.7351 46.0034 46.2746 47.1925 48.3347 48.5045 48.9691 49.1898 49.8706 52.8521 56.5615 60.9256 61.1428 61.4901 61.5188 62.8774 64.5572 64.9414 66.3493 67.5542 68.2537 68.5432 68.6841 69.0960 72.4954 73.4883 75.0890 77.1568 78.5524 84.6502 85.4443 85.4822 267.0166 683.4466 683.6156 687.1281 689.2744 692.9740 693.5521 886.4877 887.4723 895.9515 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.741937 -0.366456 -0.371485 -0.401346 -0.759599 0.517316 0.545486 0.462748 0.472180 0.470715 -0.871943 0.469653 -0.859927 0.516985 0.499479 0.516289 -0.828068 0.475352 -0.828303 0.459583 -0.834105 0.480708 0.492802 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2581 9.3665 9.3715 9.4013 8.7596 0.4827 0.4545 0.5373 0.5278 0.5293 8.8719 0.5303 8.8599 0.4830 0.5005 0.4837 8.8281 0.5246 8.8283 0.5404 8.8341 0.5193 0.5072 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7419 -0.3665 -0.3715 -0.4013 -0.7596 0.5173 0.5455 0.4627 0.4722 0.4707 -0.8719 0.4697 -0.8599 0.5170 0.4995 0.5163 -0.8281 0.4754 -0.8283 0.4596 -0.8341 0.4807 0.4928 3.5976 1.0437 1.0434 1.0125 1.8856 0.7563 0.7082 0.7690 0.7617 0.7634 1.7042 0.7647 1.7519 0.7565 0.7752 0.7558 1.7445 0.7628 1.7256 0.7718 1.7418 0.7665 0.7421 3.5976 1.0437 1.0434 1.0125 1.8856 0.7563 0.7082 0.7690 0.7617 0.7634 1.7042 0.7647 1.7519 0.7565 0.7752 0.7558 1.7445 0.7628 1.7256 0.7718 1.7418 0.7665 0.7421 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9959 0.9719 0.8329 0.7160 0.1347 0.4003 0.7306 0.6158 0.2969 0.7681 0.7588 0.7605 0.7608 0.5961 0.5344 0.5249 0.2187 0.1751 0.2295 0.7498 0.7706 0.7271 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007512792 -781.984349154039 2.69989 -1.94403 0.75586 -1.91344 1.16373 -0.74971 6.01062 -5.14983 0.86079 1.36907 3.47991 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0521,.1362,-.7685;-1.1924,-.3436,-1.3623;-.0185,1.5189,-.762;.0717,-.3399,.5562;1.138,-.4195,-1.5123;-1.3372,-.0922,1.4081;2.174,-.1345,-1.2106;5.1952,-1.7312,.9403;-4.2824,-1.9847,.6668;-2.4181,3.2944,1.3999;3.3755,.1465,-.8681;3.5202,1.0714,-.6445;-2.2503,.1906,1.6606;-2.9231,-.3976,1.1444;3.7484,-.4162,-.1319;-2.355,1.1824,1.3687;-3.8483,-1.1996,.3211;-3.5442,-1.3977,-.5705;4.3555,-1.2827,1.0695;3.8091,-1.8662,1.6015;-2.4317,2.5322,.8134;-1.7691,2.6776,.1272;1.0308,-.4659,-2.4702; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.6455272072 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.830e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0521,.1362,-.7685;-1.1924,-.3436,-1.3623;-.0185,1.5189,-.762;.0717,-.3399,.5562;1.138,-.4195,-1.5123;-1.3372,-.0922,1.4081;2.174,-.1345,-1.2106;5.1952,-1.7312,.9403;-4.2824,-1.9847,.6668;-2.4181,3.2944,1.3999;3.3755,.1465,-.8681;3.5202,1.0714,-.6445;-2.2503,.1906,1.6606;-2.9231,-.3976,1.1444;3.7484,-.4162,-.1319;-2.355,1.1824,1.3687;-3.8483,-1.1996,.3211;-3.5442,-1.3977,-.5705;4.3555,-1.2827,1.0695;3.8091,-1.8662,1.6015;-2.4317,2.5322,.8134;-1.7691,2.6776,.1272;1.0308,-.4659,-2.4702; -782.04759654 660.64552721 -1442.69312375 -2386.93469197 944.24156822 -1559.38798390 777.34038736 2.00605553 45.999976652246 45.999976652246 91.999953304491 -49.270039905538 -4.186629415556 -53.456669321094 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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68.5323 68.6939 69.0750 72.4604 73.5076 75.0667 77.1136 78.5606 84.6485 85.4434 85.4749 267.0081 683.4471 683.6140 687.1176 689.2618 692.9748 693.5607 886.4829 887.4759 895.9559 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.741784 -0.366280 -0.371355 -0.401552 -0.759130 0.517581 0.545474 0.462697 0.472140 0.470702 -0.872045 0.469578 -0.859787 0.517157 0.499474 0.516098 -0.828358 0.475306 -0.828344 0.459665 -0.834320 0.480678 0.492837 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2582 9.3663 9.3714 9.4016 8.7591 0.4824 0.4545 0.5373 0.5279 0.5293 8.8720 0.5304 8.8598 0.4828 0.5005 0.4839 8.8284 0.5247 8.8283 0.5403 8.8343 0.5193 0.5072 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7418 -0.3663 -0.3714 -0.4016 -0.7591 0.5176 0.5455 0.4627 0.4721 0.4707 -0.8720 0.4696 -0.8598 0.5172 0.4995 0.5161 -0.8284 0.4753 -0.8283 0.4597 -0.8343 0.4807 0.4928 3.5978 1.0440 1.0436 1.0122 1.8864 0.7560 0.7083 0.7691 0.7618 0.7635 1.7042 0.7647 1.7523 0.7564 0.7751 0.7561 1.7439 0.7629 1.7256 0.7718 1.7415 0.7665 0.7420 3.5978 1.0440 1.0436 1.0122 1.8864 0.7560 0.7083 0.7691 0.7618 0.7635 1.7042 0.7647 1.7523 0.7564 0.7751 0.7561 1.7439 0.7629 1.7256 0.7718 1.7415 0.7665 0.7420 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9962 0.9722 0.8319 0.7163 0.1354 0.4007 0.7306 0.6149 0.2965 0.7681 0.7588 0.7606 0.7608 0.5961 0.5349 0.5255 0.2180 0.1751 0.2292 0.7499 0.7705 0.7272 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007517673 -781.984352178617 2.68401 -1.93550 0.74850 -1.94089 1.19398 -0.74691 5.98961 -5.13519 0.85442 1.35947 3.45551 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0521,.1362,-.7685;-1.1924,-.3436,-1.3623;-.0185,1.5189,-.762;.0717,-.3399,.5562;1.138,-.4195,-1.5123;-1.3372,-.0922,1.4081;2.174,-.1345,-1.2106;5.1952,-1.7312,.9403;-4.2824,-1.9847,.6668;-2.4181,3.2944,1.3999;3.3755,.1465,-.8681;3.5202,1.0714,-.6445;-2.2503,.1906,1.6606;-2.9231,-.3976,1.1444;3.7484,-.4162,-.1319;-2.355,1.1824,1.3687;-3.8483,-1.1996,.3211;-3.5442,-1.3977,-.5705;4.3555,-1.2827,1.0695;3.8091,-1.8662,1.6015;-2.4317,2.5322,.8134;-1.7691,2.6776,.1272;1.0308,-.4659,-2.4702; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.6455272072 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.830e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0521,.1362,-.7685;-1.1924,-.3436,-1.3623;-.0185,1.5189,-.762;.0717,-.3399,.5562;1.138,-.4195,-1.5123;-1.3372,-.0922,1.4081;2.174,-.1345,-1.2106;5.1952,-1.7312,.9403;-4.2824,-1.9847,.6668;-2.4181,3.2944,1.3999;3.3755,.1465,-.8681;3.5202,1.0714,-.6445;-2.2503,.1906,1.6606;-2.9231,-.3976,1.1444;3.7484,-.4162,-.1319;-2.355,1.1824,1.3687;-3.8483,-1.1996,.3211;-3.5442,-1.3977,-.5705;4.3555,-1.2827,1.0695;3.8091,-1.8662,1.6015;-2.4317,2.5322,.8134;-1.7691,2.6776,.1272;1.0308,-.4659,-2.4702; -782.04758930 660.64552721 -1442.69311651 -2386.93427376 944.24115725 -1559.38751531 777.33992601 2.00605612 45.999976652019 45.999976652019 91.999953304037 -49.270026649650 -4.186628917631 -53.456655567281 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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68.5324 68.6940 69.0750 72.4609 73.5077 75.0668 77.1137 78.5608 84.6485 85.4434 85.4749 267.0081 683.4476 683.6147 687.1180 689.2625 692.9751 693.5618 886.4827 887.4759 895.9559 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.741783 -0.366279 -0.371354 -0.401555 -0.759132 0.517579 0.545470 0.462694 0.472137 0.470701 -0.872013 0.469565 -0.859783 0.517154 0.499464 0.516096 -0.828350 0.475303 -0.828338 0.459661 -0.834316 0.480676 0.492836 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2582 9.3663 9.3714 9.4016 8.7591 0.4824 0.4545 0.5373 0.5279 0.5293 8.8720 0.5304 8.8598 0.4828 0.5005 0.4839 8.8283 0.5247 8.8283 0.5403 8.8343 0.5193 0.5072 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7418 -0.3663 -0.3714 -0.4016 -0.7591 0.5176 0.5455 0.4627 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